2-({[(3R,4R)-4-(hydroxymethyl)-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase ID: 744359
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: N1(C(=O)c2ccc(c3ocnc3)cc2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(cc1)c1cnco1)C
• InChI: InChI=1S/C19H25N3O4/c1-21(6-7-23)9-16-10-22(11-17(16)12-24)19(25)15-4-2-14(3-5-15)18-8-20-13-26-18/h2-5,8,13,16-17,23-24H,6-7,9-12H2,1H3/t16-,17-/m1/s1
• InChIKey: WFSSIQYBLODIJK-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• Synonyms: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.195634
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.05506
• LogD (pH = 7.4): -2.4603796
• Log P: -0.85550004
• Molar Refractivity: 98.816 cm^3
• Polarizability: 38.70897 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.45
• LOG S: -1.89
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 7